bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate

C18H29O7P — CID 168835403

IUPACbis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
SMILESCC(C)(C)OP(=O)(OCOC(=O)COCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C18H29O7P/c1-17(2,3)24-26(20,25-18(4,5)6)23-14-22-16(19)13-21-12-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3
InChIKeyLUESZTONGXECOG-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.46
Rot. Bonds9

About bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate (PubChem CID 168835403) has the molecular formula C18H29O7P and a molecular weight of 388.40 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate.

Molecular Properties

Compound Namebis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
PubChem CID168835403
Molecular FormulaC18H29O7P
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Namebis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
SMILESCC(C)(C)OP(=O)(OCOC(=O)COCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C18H29O7P/c1-17(2,3)24-26(20,25-18(4,5)6)23-14-22-16(19)13-21-12-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3
InChIKeyLUESZTONGXECOG-UHFFFAOYSA-N
XLogP4.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl tert-butyl hydrogen phosphate
CID 140989025
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
CID 142213099
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
CID 168825865
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
benzyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]morpholine-4-carboxylate
CID 168825827

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate?
The IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate (CID 168835403) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate.
What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate?
The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate is CC(C)(C)OP(=O)(OCOC(=O)COCc1ccccc1)OC(C)(C)C.
What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate?
The InChIKey is LUESZTONGXECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O7P/c1-17(2,3)24-26(20,25-18(4,5)6)23-14-22-16(19)13-21-12-15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3.
What are the key properties of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate?
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate has a molecular weight of 388.40 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate is sourced from PubChem (CID 168835403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).